Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

PSI3: an open-source Ab Initio electronic structure package.

T Daniel Crawford1, C David Sherrill2, Edward F Valeev1

  • 1Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061.

Journal of Computational Chemistry
|April 11, 2007
PubMed
Summary

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

SeQuant framework for symbolic and numerical tensor algebra. I. Core capabilities.

The Journal of chemical physics·2026
Same author

Quantum Chemistry Software for Molecules and Materials.

The journal of physical chemistry. A·2026
Same author

SAP-X2C: Optimally-Simple Two-Component Relativistic Hamiltonian with Size-Intensive Picture Change.

Journal of chemical theory and computation·2026
Same author

A length-gauge origin-invariant approach to vibrational circular dichroism spectra without gauge-including atomic orbitals.

The Journal of chemical physics·2026
Same author

Local Pair Natural Orbital-Based Coupled-Cluster Theory through Full Quadruples (DLPNO-CCSDTQ).

Journal of chemical theory and computation·2026
Same author

Analytic Computation of Vibrational Circular Dichroism Spectra Using Configuration Interaction Methods.

The journal of physical chemistry. A·2026
Same journal

PES2MP: A Python Application for Automating Collisional Dynamics of Linear Rigid-Rotors.

Journal of computational chemistry·2026
Same journal

The Anionic States of Ubiquinone Characterized by Second-Order Approximate Coupled-Cluster Theory.

Journal of computational chemistry·2026
Same journal

Hydrogen Bond Energy Estimation in Large Molecular Clusters via the Method of Synergistic Cyclic Cooperativity: A Software Update H-BEE 2.0.

Journal of computational chemistry·2026
Same journal

The Intricate Mechanism of Nitric Oxide Synthase.

Journal of computational chemistry·2026
Same journal

A Molecular "Thermometer" for Measuring Effective Non-Local Exchange.

Journal of computational chemistry·2026
Same journal

Insights to Orientation Dependence of Molecular Conduction Modeled by High-Level Quantum Embedding.

Journal of computational chemistry·2026
See all related articles
This summary is machine-generated.

PSI3 is an open-source platform for ab initio molecular electronic structure computations. It facilitates the rapid implementation and development of quantum chemistry methods, offering advanced features for computational modeling.

Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Molecular Modeling

Background:

  • Ab initio molecular electronic structure computations are crucial for understanding chemical phenomena.
  • Developing efficient and flexible computational platforms is essential for advancing quantum chemistry research.

Purpose of the Study:

  • To introduce PSI3, a program system and development platform for ab initio molecular electronic structure computations.
  • To describe the programming infrastructure and main features of the PSI3 package.

Main Methods:

  • PSI3 provides mature programming interfaces for data access and storage.
  • It supports various quantum chemical methods including Hartree-Fock, coupled cluster, and configuration interaction.
  • Features include Gaussian basis functions with arbitrary angular momentum and linear R12 perturbation theory.

Related Experiment Videos

Main Results:

  • PSI3 enables rapid implementation of standard and novel quantum chemistry models.
  • The platform efficiently handles large datasets, including multi-index quantities like electron repulsion integrals.
  • Advanced capabilities such as frequency-dependent response properties and Born-Oppenheimer corrections are implemented.

Conclusions:

  • PSI3 is a versatile and powerful open-source platform for computational chemistry.
  • Its design facilitates both the use of existing methods and the development of new theoretical models.
  • The package is freely available under the GNU General Public License.